ergo
integrals_2el_explicit.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_2EL_EXPLICIT_HEADER
39 #define INTEGRALS_2EL_EXPLICIT_HEADER
40 
41 
42 #include "basisinfo.h"
43 
45  int nu,
46  int la,
47  int si,
48  const BasisInfoStruct & basisInfo,
49  const IntegralInfo & integralInfo);
50 
52  int nu,
53  int la,
54  int si,
55  const BasisInfoStruct & basisInfo_mu,
56  const BasisInfoStruct & basisInfo_nu,
57  const BasisInfoStruct & basisInfo_la,
58  const BasisInfoStruct & basisInfo_si,
59  const IntegralInfo & integralInfo);
60 
62  const IntegralInfo & integralInfo,
63  ergo_real** resultList,
64  ergo_real** densList,
65  int noOfMatrices,
66  ergo_real threshold);
67 
68 int compute_2e_matrix_simple(const BasisInfoStruct & basisInfo,
69  const IntegralInfo & integralInfo,
70  ergo_real hf_weight,
71  ergo_real* result,
72  const ergo_real* dens);
73 
74 
75 #endif /* INTEGRALS_2EL_EXPLICIT_HEADER */
integrals_2el_single.h
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
do_2e_integral
ergo_real do_2e_integral(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:75
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
DistributionSpecStruct
Definition: basisinfo.h:50
memorymanag.h
Memory allocation/deallocation routines.
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
abcd_struct::c
int c
Definition: integrals_2el_boxed.cc:53
ergo_real
double ergo_real
Definition: realtype.h:69
boysfunction.h
Code for Boys function evaluation.
ergo_malloc
void * ergo_malloc(size_t noOfBytes)
Definition: memorymanag.cc:49
integrals_general.h
General functionality related to computation of integrals involving Gaussian basis functions.
abcd_struct::d
int d
Definition: integrals_2el_boxed.cc:53
BasisInfoStruct
Definition: basisinfo.h:112
abcd_struct::a
int a
Definition: integrals_2el_boxed.cc:53
get_product_simple_primitives
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
compute_2e_matrix_list_explicit
int compute_2e_matrix_list_explicit(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold)
Definition: integrals_2el_explicit.cc:323
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
abcd_struct::b
int b
Definition: integrals_2el_boxed.cc:53
integrals_2el_explicit.h
Code for explicit computation of 4-index 2-electron integrals.
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
set_abcd_list_item_macro
#define set_abcd_list_item_macro(i, A, B, C, D)
Definition: integrals_2el_explicit.cc:65
globalCount
static int globalCount
Definition: integrals_2el_explicit.cc:71
basisinfo.h
Code for setting up basis functions starting from shells.
do_2e_integral_general
ergo_real do_2e_integral_general(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo_mu, const BasisInfoStruct &basisInfo_nu, const BasisInfoStruct &basisInfo_la, const BasisInfoStruct &basisInfo_si, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:93
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
JK::ExchWeights
Definition: integral_info.h:148
abcd_struct
Definition: integrals_2el_boxed.cc:52
compute_2e_matrix_simple
int compute_2e_matrix_simple(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens)
compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.
Definition: integrals_2el_explicit.cc:165
compute_J_and_K_integraldriven
static int compute_J_and_K_integraldriven(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, ergo_real *dens)
Definition: integrals_2el_explicit.cc:204
ergo_free
void ergo_free(void *p)
Definition: memorymanag.cc:68
compute_2e_matrix_list_explicit
int compute_2e_matrix_list_explicit(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold)
Definition: integrals_2el_explicit.cc:323
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
do_2e_integral_general
ergo_real do_2e_integral_general(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo_mu, const BasisInfoStruct &basisInfo_nu, const BasisInfoStruct &basisInfo_la, const BasisInfoStruct &basisInfo_si, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:93
compute_2e_matrix_simple
int compute_2e_matrix_simple(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens)
compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.
Definition: integrals_2el_explicit.cc:165
do_2e_integral_using_symb_info
ergo_real do_2e_integral_using_symb_info(const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)
Definition: integrals_2el_single.cc:125
do_2e_integral
ergo_real do_2e_integral(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:75
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
output.h
Functionality for writing output messages to a text file.